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	hartrees
Energy at 0K	-615.095657
Energy at 298.15K	-615.102855
Nuclear repulsion energy	212.377260

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3311	3009	9.18
2	A'	3276	2977	27.79
3	A'	3253	2955	15.24
4	A'	3174	2883	16.04
5	A'	3159	2870	39.33
6	A'	1874	1703	11.69
7	A'	1614	1467	7.62
8	A'	1604	1457	4.98
9	A'	1551	1409	2.59
10	A'	1539	1399	1.50
11	A'	1468	1334	0.86
12	A'	1248	1134	42.48
13	A'	1167	1060	20.88
14	A'	1077	978	7.93
15	A'	975	885	22.19
16	A'	719	653	23.50
17	A'	469	426	8.58
18	A'	373	339	0.44
19	A'	289	263	0.43
20	A"	3222	2928	15.98
21	A"	3199	2906	24.69
22	A"	1603	1456	11.98
23	A"	1595	1449	2.49
24	A"	1170	1063	3.24
25	A"	1161	1055	1.89
26	A"	953	866	14.27
27	A"	494	449	4.07
28	A"	254	231	0.47
29	A"	183	166	0.32
30	A"	137	125	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	-2.179	-1.099	0.000
H2	-2.702	-0.155	0.000
H3	-2.497	-1.659	0.873
H4	-2.497	-1.659	-0.873
C5	0.000	0.170	0.000
H6	-0.131	-1.872	0.000
C7	-0.685	-0.951	0.000
H8	-0.124	2.107	0.874
H9	-0.124	2.107	-0.874
C10	-0.492	1.584	0.000
Cl11	1.752	0.075	0.000
H12	-1.570	1.629	0.000

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	Cl11	H12
C1		1.0792	1.0848	1.0848	2.5215	2.1892	1.5011	3.9073	3.9073	3.1691	4.1027	2.7950
H2	1.0792		1.7512	1.7512	2.7215	3.0918	2.1683	3.5395	3.5395	2.8120	4.4601	2.1127
H3	1.0848	1.7512		1.7454	3.2161	2.5309	2.1320	4.4519	4.7823	3.9115	4.6718	3.5262
H4	1.0848	1.7512	1.7454		3.2161	2.5309	2.1320	4.7823	4.4519	3.9115	4.6718	3.5262
C5	2.5215	2.7215	3.2161	3.2161		2.0461	1.3140	2.1292	2.1292	1.4973	1.7546	2.1436
H6	2.1892	3.0918	2.5309	2.5309	2.0461		1.0748	4.0743	4.0743	3.4748	2.7089	3.7854
C7	1.5011	2.1683	2.1320	2.1320	1.3140	1.0748		3.2302	3.2302	2.5425	2.6447	2.7278
H8	3.9073	3.5395	4.4519	4.7823	2.1292	4.0743	3.2302		1.7482	1.0833	2.9006	1.7562
H9	3.9073	3.5395	4.7823	4.4519	2.1292	4.0743	3.2302	1.7482		1.0833	2.9006	1.7562
C10	3.1691	2.8120	3.9115	3.9115	1.4973	3.4748	2.5425	1.0833	1.0833		2.7042	1.0790
Cl11	4.1027	4.4601	4.6718	4.6718	1.7546	2.7089	2.6447	2.9006	2.9006	2.7042		3.6677
H12	2.7950	2.1127	3.5262	3.5262	2.1436	3.7854	2.7278	1.7562	1.7562	1.0790	3.6677

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C7	C5	127.082	C1	C7	H6	115.401
H2	C1	H3	108.048	H2	C1	H4	108.048
H2	C1	C7	113.344	H3	C1	H4	107.118
H3	C1	C7	110.033	H4	C1	C7	110.033
C5	C7	H6	117.517	C5	C10	H8	110.159
C5	C10	H9	110.159	C5	C10	H12	111.585
C7	C5	C10	129.373	C7	C5	Cl11	118.346
H8	C10	H9	107.588	H8	C10	H12	108.621
H9	C10	H12	108.621	C10	C5	Cl11	112.281

All results from a given calculation for CH₃CClCHCH₃ (2-Butene, 2-chloro-, (E)-)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.368
2	H	0.122
3	H	0.133
4	H	0.133
5	C	0.273
6	H	0.123
7	C	-0.036
8	H	0.139
9	H	0.139
10	C	-0.502
11	Cl	-0.280
12	H	0.124

	x	y	z	Total
	-2.294	0.112	0.000	2.296
CHELPG
AIM
ESP

	x	y	z
x	11.071	1.442	0.000
y	1.442	9.766	0.000
z	0.000	0.000	6.841

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH3CClCHCH3 (2-Butene, 2-chloro-, (E)-)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CClCHCH₃ (2-Butene, 2-chloro-, (E)-)